CID 122163167

6-[3-(2-chloroacetyl)-2,5-dimethyl-1h-pyrrol-1-yl]hexanoic acid

Structural Information

Molecular Formula
C14H20ClNO3
SMILES
CC1=CC(=C(N1CCCCCC(=O)O)C)C(=O)CCl
InChI
InChI=1S/C14H20ClNO3/c1-10-8-12(13(17)9-15)11(2)16(10)7-5-3-4-6-14(18)19/h8H,3-7,9H2,1-2H3,(H,18,19)
InChIKey
NJEVSZDVIPUYAD-UHFFFAOYSA-N
Compound name
6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.11316 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.12044 165.6
[M+Na]+ 308.10238 173.8
[M-H]- 284.10588 166.5
[M+NH4]+ 303.14698 182.5
[M+K]+ 324.07632 169.1
[M+H-H2O]+ 268.11042 160.1
[M+HCOO]- 330.11136 180.9
[M+CH3COO]- 344.12701 199.7
[M+Na-2H]- 306.08783 163.6
[M]+ 285.11261 171.3
[M]- 285.11371 171.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.